5Q3R
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 55)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Detector technology | PIXEL |
| Collection date | 2016-09-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.893, 56.856, 114.983 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.750 - 1.500 |
| R-factor | 0.181 |
| Rwork | 0.180 |
| R-free | 0.20630 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.211 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 28.750 | 28.750 | 1.540 |
| High resolution limit [Å] | 1.500 | 6.700 | 1.500 |
| Rmerge | 0.050 | 0.025 | 0.760 |
| Rmeas | 0.055 | 0.028 | 0.825 |
| Rpim | 0.021 | 0.011 | 0.318 |
| Total number of observations | 362099 | 4264 | 25660 |
| Number of reflections | 54621 | ||
| <I/σ(I)> | 19.1 | 58.3 | 2.3 |
| Completeness [%] | 98.7 | 98.3 | 97 |
| Redundancy | 6.6 | 5.9 | 6.5 |
| CC(1/2) | 0.999 | 0.998 | 0.798 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
